Details of the Drug

General Information of Drug (ID: DMXZ6A0)

Drug Name
DP-4088
Synonyms DPOC-4088; Anticoagulant thrombin inhibitor (oral), Merck & Co; Anticoagulant thrombin inhibitor (oral, deep vein thrombosis), Diakron/ Orchid
Indication
Disease Entry ICD 11 Status REF
Coagulation defect 3B10.0 Phase 1 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 452.8
Logarithm of the Partition Coefficient (xlogp) 1.1
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C19H16ClF3N6O2
IUPAC Name
2-[6-chloro-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-oxopyrazin-1-yl]-N-[(3-fluoropyridin-2-yl)methyl]acetamide
Canonical SMILES
C1=CC=NC(=C1)C(CNC2=NC=C(N(C2=O)CC(=O)NCC3=C(C=CC=N3)F)Cl)(F)F
InChI
InChI=1S/C19H16ClF3N6O2/c20-15-9-27-17(28-11-19(22,23)14-5-1-2-6-25-14)18(31)29(15)10-16(30)26-8-13-12(21)4-3-7-24-13/h1-7,9H,8,10-11H2,(H,26,30)(H,27,28)
InChIKey
AATHXZYXWMKUFC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9955534
CAS Number
312904-62-4
TTD ID
D05HAD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Coagulation factor IIa (F2) TT6L509 THRB_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800028740)
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2362).